(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol

C24H36F3NO2 — CID 11704608

IUPAC(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol
SMILESCCCC[C@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H36F3NO2/c1-5-6-14-23(29,24(25,26)27)21-28(16-18-10-8-7-9-11-18)22(3,4)19-13-12-17(2)15-20(19)30-21/h7-11,17,19-21,29H,5-6,12-16H2,1-4H3/t17-,19-,20-,21+,23+/m1/s1
InChIKeyZAFVTKGCBDJVIE-WKALQJFBSA-N
MW427.55 g/mol
LogP5.91
Rot. Bonds6

About (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol

(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol (PubChem CID 11704608) has the molecular formula C24H36F3NO2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol.

Molecular Properties

Compound Name(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol
PubChem CID11704608
Molecular FormulaC24H36F3NO2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol
SMILESCCCC[C@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H36F3NO2/c1-5-6-14-23(29,24(25,26)27)21-28(16-18-10-8-7-9-11-18)22(3,4)19-13-12-17(2)15-20(19)30-21/h7-11,17,19-21,29H,5-6,12-16H2,1-4H3/t17-,19-,20-,21+,23+/m1/s1
InChIKeyZAFVTKGCBDJVIE-WKALQJFBSA-N
XLogP5.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol?
The IUPAC name of (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol (CID 11704608) is (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol.
What is the SMILES notation for (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol?
The canonical SMILES for (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol is CCCC[C@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol?
The InChIKey is ZAFVTKGCBDJVIE-WKALQJFBSA-N. The full InChI is InChI=1S/C24H36F3NO2/c1-5-6-14-23(29,24(25,26)27)21-28(16-18-10-8-7-9-11-18)22(3,4)19-13-12-17(2)15-20(19)30-21/h7-11,17,19-21,29H,5-6,12-16H2,1-4H3/t17-,19-,20-,21+,23+/m1/s1.
What are the key properties of (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol?
(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol has a molecular weight of 427.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol is sourced from PubChem (CID 11704608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).